CHEBI:1730 - 4'-demethylpodophyllotoxin

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ChEBI Name 4'-demethylpodophyllotoxin
ChEBI ID CHEBI:1730
Definition An organic heterotetracyclic compound that is podophyllotoxin in which the methyl ether group at position 4 of the trimethoxyphenyl group has been cleaved to afford the corresponding phenol.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C21H20O8
Net Charge 0
Average Mass 400.37870
Monoisotopic Mass 400.11582
InChI InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1
InChIKey YVCVYCSAAZQOJI-BTINSWFASA-N
SMILES [H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@@H]2O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 4'-demethylpodophyllotoxin (CHEBI:1730) has role metabolite (CHEBI:25212)
4'-demethylpodophyllotoxin (CHEBI:1730) is a furonaphthodioxole (CHEBI:50307)
4'-demethylpodophyllotoxin (CHEBI:1730) is a organic heterotetracyclic compound (CHEBI:38163)
4'-demethylpodophyllotoxin (CHEBI:1730) is a phenols (CHEBI:33853)
IUPAC Name
(5R,5aR,8aR,9R)-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
Synonyms Sources
4'-O-demethylpodophyllotoxin ChEBI
O4'-demethylpodophyllotoxin ChEBI
Manual Xrefs Databases
C00002595 KNApSAcK
C10553 KEGG COMPOUND
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Registry Numbers Types Sources
40505-27-9 CAS Registry Number KEGG COMPOUND
40505-27-9 CAS Registry Number ChemIDplus
99005 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
17256902 PubMed citation Europe PMC
21374649 PubMed citation Europe PMC
22939268 PubMed citation Europe PMC
23418155 PubMed citation Europe PMC
Last Modified
28 July 2014